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SPARC-X
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SPARC
Simulation Package for Ab-initio Real-space Calculations
GNU General Public License v3.0
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change SPARCX_ACCEL flag
#169
YaphetS-jx
closed
1 year ago
0
add FFT nproc confinements
#168
StevenZhangCSFM
closed
1 year ago
0
add FFT nproc confinements
#167
StevenZhangCSFM
closed
1 year ago
0
Update default SCF tolerance and change documentation
#166
YaphetS-jx
closed
1 year ago
0
remove a warning
#165
StevenZhangCSFM
closed
1 year ago
0
change memory estimation
#164
YaphetS-jx
closed
1 year ago
0
fix fft negative lengthk
#163
StevenZhangCSFM
closed
1 year ago
0
modify vdWDF
#162
StevenZhangCSFM
closed
1 year ago
0
Make sure failed tests indeed make action fail
#161
alchem0x2A
closed
1 year ago
0
Add CD/CI for github actions
#160
alchem0x2A
closed
1 year ago
1
change double complex declaration, add GPU hook and make eigenSolver.…
#159
YaphetS-jx
closed
1 year ago
0
Fix bug in initialization of orbitals when FIX_RAND is on
#158
YaphetS-jx
closed
1 year ago
0
Remove warning for CALC_PRES and Add system information in cube file
#157
YaphetS-jx
closed
1 year ago
0
Optimize SQ-Gauss and remove Clenshaw-Curtis for force and stress
#156
YaphetS-jx
closed
1 year ago
0
Optimize SQ-Gauss and remove Clenshaw-Curtis for force and stress
#155
YaphetS-jx
closed
1 year ago
0
Fix bug in printing cartesian coordinates in .dens files
#154
YaphetS-jx
closed
1 year ago
0
Always print atomic mass in .out file
#153
YaphetS-jx
closed
1 year ago
0
Add density in .out file
#152
YaphetS-jx
closed
1 year ago
0
Update SPMS and test-suite
#151
shashikant193
closed
1 year ago
0
Change rounding convenction of mesh size to use ceil rather than round
#150
YaphetS-jx
closed
1 year ago
0
Change r_core from psps default, update test_suite
#149
shashikant193
closed
1 year ago
0
Update pseudocharge rb upper bound, TOL_PSEUDOCHARGE, test suite
#148
shashikant193
closed
1 year ago
0
initial ion temperature for restart
#147
StevenZhangCSFM
closed
1 year ago
0
changeMGGAname
#146
StevenZhangCSFM
closed
1 year ago
0
Updated SPMS pseudopotential (with the latest citation)
#145
shashikant193
closed
1 year ago
0
print stress in GPa for slabs and wires
#144
xuqimen
closed
1 year ago
0
Change default MINIT_SCF to 2
#143
YaphetS-jx
closed
1 year ago
0
fix hybrid outer loop issue and update reference
#142
YaphetS-jx
closed
1 year ago
0
fix a bug in mgga stress
#141
StevenZhangCSFM
closed
1 year ago
0
Fe2_spin_scan_gamma error
#140
StevenZhangCSFM
closed
1 year ago
1
energy bug fixed, update force and stress expression, update testsuite
#139
YaphetS-jx
closed
1 year ago
0
energy bug fixed, update force and stress expression, update testsuite
#138
YaphetS-jx
closed
1 year ago
0
energy bug fixed, use rho_mix for force and stress, update testsuite
#137
YaphetS-jx
closed
1 year ago
0
energy bug fixed, use rho_mix for force and stress, update testsuite
#136
YaphetS-jx
closed
1 year ago
0
Merge orth and nonorth lapvec routines, rm energyDensity.c
#135
xuqimen
closed
1 year ago
0
hotfix a bug in memory estimation
#134
YaphetS-jx
closed
1 year ago
0
change to use phi_in for force and fix bug in calculate Exc, update orce and energy accuracy model
#133
YaphetS-jx
closed
1 year ago
0
remove the feature to overlap communication and computation in the stencils
#132
xuqimen
closed
1 year ago
0
print dipole moment in DEBUG mode for molecules
#131
xuqimen
closed
1 year ago
0
printing out wavefunctions
#130
bernstei
closed
1 year ago
5
Fix hybrid memory estimation and enable searching with '_' in docs
#129
YaphetS-jx
closed
1 year ago
0
Memory management for large scale AIMD
#128
againsmile1
closed
1 year ago
12
density file atomic positions are wrong
#127
bernstei
closed
1 year ago
4
Changes in exact exchange, printing eigen file, and update documentation
#126
YaphetS-jx
closed
1 year ago
0
more control over hybrid functionals
#125
bernstei
closed
1 year ago
12
document units of various output
#124
bernstei
closed
1 year ago
6
Add sub-communicator eigensolvers; Use pdsyr2k instead of pdgemm for projection
#123
xuqimen
closed
1 year ago
0
change default of EXX_MEM, fix a bug in memory estimation
#122
YaphetS-jx
closed
1 year ago
0
change default of EXX_MEM and fix a bug in memory estimation
#121
YaphetS-jx
closed
1 year ago
0
add eig_paral_orfac option; modify default EIG_SERIAL_MAXNS to 1500
#120
xuqimen
closed
1 year ago
0
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